N-[2-(3-methoxyphenyl)-1-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]ethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 372283
• 分子式: C28H40N4O3
• 平均质量: 480.6422
• 单一同位素质量: 480.31004116
• SMILES: C1(C(C1C(=O)N1CCC(C(N(C(=O)c2nn(cc2)C)C)Cc2cc(OC)ccc2)CC1)(C)C)(C)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccn(n1)C)C)C1CCN(CC1)C(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C28H40N4O3/c1-27(2)24(28(27,3)4)26(34)32-15-11-20(12-16-32)23(18-19-9-8-10-21(17-19)35-7)31(6)25(33)22-13-14-30(5)29-22/h8-10,13-14,17,20,23-24H,11-12,15-16,18H2,1-7H3
• InChIKey: VLAJOXSXRKCVFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]ethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-(2-(3-methoxyphenyl)-1-{1-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-4-piperidinyl}ethyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.668405
• LogD (pH = 7.4): 3.6684086
• Log P: 3.6684086
• 摩尔折射率: 148.9491 cm^3
• 极化性: 53.0687 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.77
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6